ID: ALA518157

Max Phase: Preclinical

Molecular Formula: C20H26N2O5S2

Molecular Weight: 438.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1

Standard InChI:  InChI=1S/C20H26N2O5S2/c1-4-5-10-27-20(24)22-29(25,26)19-17(12-16(28-19)11-13(2)3)14-6-8-15(9-7-14)18(21)23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,21,23)(H,22,24)

Standard InChI Key:  OYEOYUQRRQBSEJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 438.57

Molecular Weight (Monoisotopic): 438.1283

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 115.56

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 4.78

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.59

References

1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M..  (2008)  Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships.,  16  (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066]

Source

Source(1):

• Scientific Literature